5-(2H-1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28092
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: n1(c(nnc1S)c1cc2c(OCO2)cc1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O3S/c21-14-16-15-13(17(14)7-10-2-1-5-18-10)9-3-4-11-12(6-9)20-8-19-11/h3-4,6,10H,1-2,5,7-8H2,(H,16,21)
• InChIKey: ODAJSLAXFMDEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(1,3-Benzodioxol-5-yl)-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07612663
• PubChem SID: 160991399
• PubChem CID: 17060394

CALCULATED PROPERTIES

• Acid pKa: 7.637784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9589539
• LogD (pH = 7.4): 1.7731503
• Log P: 1.9620501
• Molar Refractivity: 90.732 cm^3
• Polarizability: 31.17787 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false